Summary

IMPPAT Phytochemical identifier: IMPHY007348

Phytochemical name: 1,4-Dihydroxy-2-methylanthraquinone

Synonymous chemical names:
1,4-dihydroxy-2-methyl anthraquinone, 1,4-dihydroxy-2-methyl-anthraquinone, 1,4-dihydroxy-2-methylanthraquinone, 1,4-dihydroxytectoquinone

External chemical identifiers:
CID:99300, ChEBI:28677, ZINC:ZINC000004098664, FDASRS:V02O0Q7MPT, SureChEMBL:SCHEMBL595078

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Chemical structure information

SMILES:
Oc1c(C)cc(c2c1C(=O)c1ccccc1C2=O)O

InChI:
InChI=1S/C15H10O4/c1-7-6-10(16)11-12(13(7)17)15(19)9-5-3-2-4-8(9)14(11)18/h2-6,16-17H,1H3

InChIKey:
JXHLSZPLSSDYCF-UHFFFAOYSA-N

DeepSMILES:
OccC)cccc6C=O)cccccc6C%10=O)))))))))))O

Functional groups:
cC(c)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2C(=O)c2ccccc21

Scaffold Graph/Node level:
OC1C2CCCCC2C(O)C2CCCCC12

Scaffold Graph level:
CC1C2CCCCC2C(C)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Anthracenes

ClassyFire Subclass: Anthraquinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones

NP-Likeness score: 0.984

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Chemical structure download